13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one

C34H41F3N6O2 — CID 170957232

IUPAC13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one
SMILESNc1cc2c(cc1F)CCCCC(=O)NCCC1CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ccc13
InChIInChI=1S/C34H41F3N6O2/c35-23-17-34(11-4-14-43(34)19-23)20-45-33-40-31-25-9-8-24(30(31)37)26-16-28(38)27(36)15-22(26)6-1-2-7-29(44)39-12-10-21-5-3-13-42(18-21)32(25)41-33/h8-9,15-16,21,23H,1-7,10-14,17-20,38H2,(H,39,44)/t21?,23-,34+/m1/s1
InChIKeyGEIFFYUYGRZYNB-GTVXEQAMSA-N
MW622.74 g/mol
LogP5.56
Rot. Bonds3

About 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one

13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one (PubChem CID 170957232) has the molecular formula C34H41F3N6O2 and a molecular weight of 622.74 g/mol. Its IUPAC name is 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one.

Molecular Properties

Compound Name13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one
PubChem CID170957232
Molecular FormulaC34H41F3N6O2
Molecular Weight622.74 g/mol
Exact Mass622.32
IUPAC Name13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one
SMILESNc1cc2c(cc1F)CCCCC(=O)NCCC1CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ccc13
InChIInChI=1S/C34H41F3N6O2/c35-23-17-34(11-4-14-43(34)19-23)20-45-33-40-31-25-9-8-24(30(31)37)26-16-28(38)27(36)15-22(26)6-1-2-7-29(44)39-12-10-21-5-3-13-42(18-21)32(25)41-33/h8-9,15-16,21,23H,1-7,10-14,17-20,38H2,(H,39,44)/t21?,23-,34+/m1/s1
InChIKeyGEIFFYUYGRZYNB-GTVXEQAMSA-N
XLogP5.56
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one with MolForge

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Related Compounds

(25R)-13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11,13,15-octaen-21-one
CID 170957383
9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one
CID 170957475
15-chloro-29-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-13-hydroxy-1,3,5,9,21-pentazapentacyclo[22.3.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-20-one
CID 170957463
18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one
CID 170957224
2-chloro-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoroaniline
CID 166522546
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-amine
CID 171594680
(1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 175359291
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 171594697
3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-(2,4-difluorophenyl)aniline
CID 166522560
4-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 167207441
18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,9,14,15,25-heptazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11,13,16,18-nonaen-24-one
CID 170957242
7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 162766210

Frequently Asked Questions

What is the IUPAC name of 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one?
The IUPAC name of 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one (CID 170957232) is 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one.
What is the SMILES notation for 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one?
The canonical SMILES for 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one is Nc1cc2c(cc1F)CCCCC(=O)NCCC1CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ccc13.
What is the InChIKey of 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one?
The InChIKey is GEIFFYUYGRZYNB-GTVXEQAMSA-N. The full InChI is InChI=1S/C34H41F3N6O2/c35-23-17-34(11-4-14-43(34)19-23)20-45-33-40-31-25-9-8-24(30(31)37)26-16-28(38)27(36)15-22(26)6-1-2-7-29(44)39-12-10-21-5-3-13-42(18-21)32(25)41-33/h8-9,15-16,21,23H,1-7,10-14,17-20,38H2,(H,39,44)/t21?,23-,34+/m1/s1.
What are the key properties of 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one?
13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one has a molecular weight of 622.74 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-14,30-difluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,22-tetrazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6,8,10(30),11,13,15-octaen-21-one is sourced from PubChem (CID 170957232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).