7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline

C32H33BrF3N5O — CID 172516570

IUPAC7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline
SMILESCC(C)(c1ccccc1)N1C2C=CC1CN(c1nc(OC[C@@]34CCCN3C/C(=C\F)C4)nc3c(F)c(Br)c(F)cc13)C2
InChIInChI=1S/C32H33BrF3N5O/c1-31(2,21-7-4-3-5-8-21)41-22-9-10-23(41)18-39(17-22)29-24-13-25(35)26(33)27(36)28(24)37-30(38-29)42-19-32-11-6-12-40(32)16-20(14-32)15-34/h3-5,7-10,13,15,22-23H,6,11-12,14,16-19H2,1-2H3/b20-15-/t22?,23?,32-/m0/s1
InChIKeyCVBFFOLVRCSRQW-WXXIUTSSSA-N
MW640.55 g/mol
LogP6.51
Rot. Bonds6

About 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline

7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline (PubChem CID 172516570) has the molecular formula C32H33BrF3N5O and a molecular weight of 640.55 g/mol. Its IUPAC name is 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline.

Molecular Properties

Compound Name7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline
PubChem CID172516570
Molecular FormulaC32H33BrF3N5O
Molecular Weight640.55 g/mol
Exact Mass639.18
IUPAC Name7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline
SMILESCC(C)(c1ccccc1)N1C2C=CC1CN(c1nc(OC[C@@]34CCCN3C/C(=C\F)C4)nc3c(F)c(Br)c(F)cc13)C2
InChIInChI=1S/C32H33BrF3N5O/c1-31(2,21-7-4-3-5-8-21)41-22-9-10-23(41)18-39(17-22)29-24-13-25(35)26(33)27(36)28(24)37-30(38-29)42-19-32-11-6-12-40(32)16-20(14-32)15-34/h3-5,7-10,13,15,22-23H,6,11-12,14,16-19H2,1-2H3/b20-15-/t22?,23?,32-/m0/s1
InChIKeyCVBFFOLVRCSRQW-WXXIUTSSSA-N
XLogP6.51
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.55
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline with MolForge

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Related Compounds

(3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 169126379
4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(6E,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 176874443
4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
CID 171769881
(3R)-1-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-amine
CID 171613477
tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175923985
(6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol
CID 171613667
tert-butyl (1R,5S)-3-[7-bromo-6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166095880
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176641438
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 172637176
2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile
CID 164922257
(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175977797
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184161

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline?
The IUPAC name of 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline (CID 172516570) is 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline.
What is the SMILES notation for 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline?
The canonical SMILES for 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline is CC(C)(c1ccccc1)N1C2C=CC1CN(c1nc(OC[C@@]34CCCN3C/C(=C\F)C4)nc3c(F)c(Br)c(F)cc13)C2.
What is the InChIKey of 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline?
The InChIKey is CVBFFOLVRCSRQW-WXXIUTSSSA-N. The full InChI is InChI=1S/C32H33BrF3N5O/c1-31(2,21-7-4-3-5-8-21)41-22-9-10-23(41)18-39(17-22)29-24-13-25(35)26(33)27(36)28(24)37-30(38-29)42-19-32-11-6-12-40(32)16-20(14-32)15-34/h3-5,7-10,13,15,22-23H,6,11-12,14,16-19H2,1-2H3/b20-15-/t22?,23?,32-/m0/s1.
What are the key properties of 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline?
7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline has a molecular weight of 640.55 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]quinazoline is sourced from PubChem (CID 172516570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).