[5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone

C29H34BrF3N8O2 — CID 169126256

IUPAC[5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3n(n2)CCCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Br)c(F)cc24)C3)CC1
InChIInChI=1S/C29H34BrF3N8O2/c1-37-8-10-38(11-9-37)27(42)22-12-19-16-39(5-3-7-41(19)36-22)26-20-13-21(32)23(30)24(33)25(20)34-28(35-26)43-17-29-4-2-6-40(29)15-18(31)14-29/h12-13,18H,2-11,14-17H2,1H3/t18-,29+/m1/s1
InChIKeyMWVXQSGHUIYAHX-LBEKAKSKSA-N
MW663.54 g/mol
LogP3.62
Rot. Bonds5

About [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 169126256) has the molecular formula C29H34BrF3N8O2 and a molecular weight of 663.54 g/mol. Its IUPAC name is [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID169126256
Molecular FormulaC29H34BrF3N8O2
Molecular Weight663.54 g/mol
Exact Mass662.19
IUPAC Name[5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3n(n2)CCCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Br)c(F)cc24)C3)CC1
InChIInChI=1S/C29H34BrF3N8O2/c1-37-8-10-38(11-9-37)27(42)22-12-19-16-39(5-3-7-41(19)36-22)26-20-13-21(32)23(30)24(33)25(20)34-28(35-26)43-17-29-4-2-6-40(29)15-18(31)14-29/h12-13,18H,2-11,14-17H2,1H3/t18-,29+/m1/s1
InChIKeyMWVXQSGHUIYAHX-LBEKAKSKSA-N
XLogP3.62
TPSA82.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 169126256) is [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3n(n2)CCCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Br)c(F)cc24)C3)CC1.
What is the InChIKey of [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MWVXQSGHUIYAHX-LBEKAKSKSA-N. The full InChI is InChI=1S/C29H34BrF3N8O2/c1-37-8-10-38(11-9-37)27(42)22-12-19-16-39(5-3-7-41(19)36-22)26-20-13-21(32)23(30)24(33)25(20)34-28(35-26)43-17-29-4-2-6-40(29)15-18(31)14-29/h12-13,18H,2-11,14-17H2,1H3/t18-,29+/m1/s1.
What are the key properties of [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 663.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 169126256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).