tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate

C27H36BrClFN5O3 — CID 171415554

IUPACtert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESC[C@H](Oc1nc(N2CCCC3(CN(C(=O)OC(C)(C)C)C3)C2)c2cc(Cl)c(Br)c(F)c2n1)[C@@H]1CCCN1C
InChIInChI=1S/C27H36BrClFN5O3/c1-16(19-8-6-10-33(19)5)37-24-31-22-17(12-18(29)20(28)21(22)30)23(32-24)34-11-7-9-27(13-34)14-35(15-27)25(36)38-26(2,3)4/h12,16,19H,6-11,13-15H2,1-5H3/t16-,19-/m0/s1
InChIKeyFWTMEXFHHHMKHY-LPHOPBHVSA-N
MW612.97 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 171415554) has the molecular formula C27H36BrClFN5O3 and a molecular weight of 612.97 g/mol. Its IUPAC name is tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID171415554
Molecular FormulaC27H36BrClFN5O3
Molecular Weight612.97 g/mol
Exact Mass611.17
IUPAC Nametert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESC[C@H](Oc1nc(N2CCCC3(CN(C(=O)OC(C)(C)C)C3)C2)c2cc(Cl)c(Br)c(F)c2n1)[C@@H]1CCCN1C
InChIInChI=1S/C27H36BrClFN5O3/c1-16(19-8-6-10-33(19)5)37-24-31-22-17(12-18(29)20(28)21(22)30)23(32-24)34-11-7-9-27(13-34)14-35(15-27)25(36)38-26(2,3)4/h12,16,19H,6-11,13-15H2,1-5H3/t16-,19-/m0/s1
InChIKeyFWTMEXFHHHMKHY-LPHOPBHVSA-N
XLogP5.88
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.97
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate (CID 171415554) is tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate is C[C@H](Oc1nc(N2CCCC3(CN(C(=O)OC(C)(C)C)C3)C2)c2cc(Cl)c(Br)c(F)c2n1)[C@@H]1CCCN1C.
What is the InChIKey of tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is FWTMEXFHHHMKHY-LPHOPBHVSA-N. The full InChI is InChI=1S/C27H36BrClFN5O3/c1-16(19-8-6-10-33(19)5)37-24-31-22-17(12-18(29)20(28)21(22)30)23(32-24)34-11-7-9-27(13-34)14-35(15-27)25(36)38-26(2,3)4/h12,16,19H,6-11,13-15H2,1-5H3/t16-,19-/m0/s1.
What are the key properties of tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 612.97 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 171415554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).