[5-[7-bromo-8-fluoro-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

C29H35BrF2N8O2 — CID 169126609

IUPAC[5-[7-bromo-8-fluoro-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)ccc24)C3)CC1
InChIInChI=1S/C29H35BrF2N8O2/c1-36-10-12-37(13-11-36)27(41)23-14-20-17-38(7-3-9-40(20)35-23)26-21-4-5-22(30)24(32)25(21)33-28(34-26)42-18-29-6-2-8-39(29)16-19(31)15-29/h4-5,14,19H,2-3,6-13,15-18H2,1H3/t19-,29+/m1/s1
InChIKeyACCPPKIOFWTGMV-XBBWARJSSA-N
MW645.55 g/mol
LogP3.48
Rot. Bonds5

About [5-[7-bromo-8-fluoro-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-8-fluoro-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 169126609) has the molecular formula C29H35BrF2N8O2 and a molecular weight of 645.55 g/mol. Its IUPAC name is [5-[7-bromo-8-fluoro-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-8-fluoro-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 CID169126609
Molecular FormulaC29H35BrF2N8O2
Molecular Weight645.55 g/mol
Exact Mass644.20
IUPAC Name[5-[7-bromo-8-fluoro-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)ccc24)C3)CC1
InChIInChI=1S/C29H35BrF2N8O2/c1-36-10-12-37(13-11-36)27(41)23-14-20-17-38(7-3-9-40(20)35-23)26-21-4-5-22(30)24(32)25(21)33-28(34-26)42-18-29-6-2-8-39(29)16-19(31)15-29/h4-5,14,19H,2-3,6-13,15-18H2,1H3/t19-,29+/m1/s1
InChIKeyACCPPKIOFWTGMV-XBBWARJSSA-N
XLogP3.48
TPSA82.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-[7-bromo-8-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[7-bromo-8-fluoro-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-8-fluoro-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 169126609) is [5-[7-bromo-8-fluoro-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-8-fluoro-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-8-fluoro-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)ccc24)C3)CC1.
What is the InChIKey of [5-[7-bromo-8-fluoro-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 ACCPPKIOFWTGMV-XBBWARJSSA-N. The full InChI is InChI=1S/C29H35BrF2N8O2/c1-36-10-12-37(13-11-36)27(41)23-14-20-17-38(7-3-9-40(20)35-23)26-21-4-5-22(30)24(32)25(21)33-28(34-26)42-18-29-6-2-8-39(29)16-19(31)15-29/h4-5,14,19H,2-3,6-13,15-18H2,1H3/t19-,29+/m1/s1.
What are the key properties of [5-[7-bromo-8-fluoro-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-8-fluoro-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 645.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-bromo-8-fluoro-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 169126609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).