[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone

C31H35F3N4O4 — CID 166889617

IUPAC[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(O)CCC(C(=O)N4CCOCC4)CC3)c3c(c2n1)CCO3
InChIInChI=1S/C31H35F3N4O4/c1-17(20-4-3-5-21(25(20)32)28(33)34)35-29-23-16-24(27-22(8-13-42-27)26(23)36-18(2)37-29)31(40)9-6-19(7-10-31)30(39)38-11-14-41-15-12-38/h3-5,16-17,19,28,40H,6-15H2,1-2H3,(H,35,36,37)/t17-,19?,31?/m1/s1
InChIKeyPPJIVEJDPQHHNH-BIFNUEDQSA-N
MW584.64 g/mol
LogP5.36
Rot. Bonds6

About [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone

[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone (PubChem CID 166889617) has the molecular formula C31H35F3N4O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone
PubChem CID166889617
Molecular FormulaC31H35F3N4O4
Molecular Weight584.64 g/mol
Exact Mass584.26
IUPAC Name[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(O)CCC(C(=O)N4CCOCC4)CC3)c3c(c2n1)CCO3
InChIInChI=1S/C31H35F3N4O4/c1-17(20-4-3-5-21(25(20)32)28(33)34)35-29-23-16-24(27-22(8-13-42-27)26(23)36-18(2)37-29)31(40)9-6-19(7-10-31)30(39)38-11-14-41-15-12-38/h3-5,16-17,19,28,40H,6-15H2,1-2H3,(H,35,36,37)/t17-,19?,31?/m1/s1
InChIKeyPPJIVEJDPQHHNH-BIFNUEDQSA-N
XLogP5.36
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone (CID 166889617) is [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(O)CCC(C(=O)N4CCOCC4)CC3)c3c(c2n1)CCO3.
What is the InChIKey of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone?
The InChIKey is PPJIVEJDPQHHNH-BIFNUEDQSA-N. The full InChI is InChI=1S/C31H35F3N4O4/c1-17(20-4-3-5-21(25(20)32)28(33)34)35-29-23-16-24(27-22(8-13-42-27)26(23)36-18(2)37-29)31(40)9-6-19(7-10-31)30(39)38-11-14-41-15-12-38/h3-5,16-17,19,28,40H,6-15H2,1-2H3,(H,35,36,37)/t17-,19?,31?/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone?
[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone has a molecular weight of 584.64 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 166889617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).