(9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

C19H21FN6O — CID 137215005

IUPAC(9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCNC[C@H]1CO2
InChIInChI=1S/C19H21FN6O/c20-17-2-1-14-9-15(17)16-11-23-26-6-3-18(24-19(16)26)22-5-8-25-7-4-21-10-13(25)12-27-14/h1-3,6,9,11,13,21H,4-5,7-8,10,12H2,(H,22,24)/t13-/m0/s1
InChIKeyJADSOIFVJYHGGX-ZDUSSCGKSA-N
MW368.42 g/mol
LogP1.61
Rot. Bonds

About (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

(9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (PubChem CID 137215005) has the molecular formula C19H21FN6O and a molecular weight of 368.42 g/mol. Its IUPAC name is (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.

Molecular Properties

Compound Name(9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
PubChem CID137215005
Molecular FormulaC19H21FN6O
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name(9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCNC[C@H]1CO2
InChIInChI=1S/C19H21FN6O/c20-17-2-1-14-9-15(17)16-11-23-26-6-3-18(24-19(16)26)22-5-8-25-7-4-21-10-13(25)12-27-14/h1-3,6,9,11,13,21H,4-5,7-8,10,12H2,(H,22,24)/t13-/m0/s1
InChIKeyJADSOIFVJYHGGX-ZDUSSCGKSA-N
XLogP1.61
TPSA66.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene with MolForge

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Related Compounds

(6R)-N-ethyl-9-fluoro-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-17-carboxamide
CID 54670446
(13R)-3-fluoro-14-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
CID 118975188
(9S)-3-fluoro-17-methyl-7-oxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354018
(9S)-3-fluoro-11,17-dimethyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354021
(9S,15S)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 130354022
(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 130354023
(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
CID 130354044
(9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354061
(8R,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
CID 130354067
(9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 130354069
(9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137014417
(13R)-3-fluoro-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
CID 137014419

Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The IUPAC name of (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (CID 137215005) is (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.
What is the SMILES notation for (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The canonical SMILES for (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1CCNC[C@H]1CO2.
What is the InChIKey of (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The InChIKey is JADSOIFVJYHGGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21FN6O/c20-17-2-1-14-9-15(17)16-11-23-26-6-3-18(24-19(16)26)22-5-8-25-7-4-21-10-13(25)12-27-14/h1-3,6,9,11,13,21H,4-5,7-8,10,12H2,(H,22,24)/t13-/m0/s1.
What are the key properties of (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
(9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene has a molecular weight of 368.42 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is sourced from PubChem (CID 137215005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).