(3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine

C29H32F2N2O3 — CID 166627799

IUPAC(3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C[C@H]2COc3cc(F)c(F)cc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H32F2N2O3/c1-34-24-8-4-21(5-9-24)16-23-20-36-29-18-27(31)26(30)17-28(29)33(23)19-22-6-10-25(11-7-22)35-15-14-32-12-2-3-13-32/h4-11,17-18,23H,2-3,12-16,19-20H2,1H3/t23-/m0/s1
InChIKeyMDWRQRBMUJCZJN-QHCPKHFHSA-N
MW494.58 g/mol
LogP5.46
Rot. Bonds9

About (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine

(3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 166627799) has the molecular formula C29H32F2N2O3 and a molecular weight of 494.58 g/mol. Its IUPAC name is (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID166627799
Molecular FormulaC29H32F2N2O3
Molecular Weight494.58 g/mol
Exact Mass494.24
IUPAC Name(3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C[C@H]2COc3cc(F)c(F)cc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H32F2N2O3/c1-34-24-8-4-21(5-9-24)16-23-20-36-29-18-27(31)26(30)17-28(29)33(23)19-22-6-10-25(11-7-22)35-15-14-32-12-2-3-13-32/h4-11,17-18,23H,2-3,12-16,19-20H2,1H3/t23-/m0/s1
InChIKeyMDWRQRBMUJCZJN-QHCPKHFHSA-N
XLogP5.46
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 166627799) is (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is COc1ccc(C[C@H]2COc3cc(F)c(F)cc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is MDWRQRBMUJCZJN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32F2N2O3/c1-34-24-8-4-21(5-9-24)16-23-20-36-29-18-27(31)26(30)17-28(29)33(23)19-22-6-10-25(11-7-22)35-15-14-32-12-2-3-13-32/h4-11,17-18,23H,2-3,12-16,19-20H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
(3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 494.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-difluoro-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166627799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).