(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride

C23H19Cl2F2N3O4 — CID 142306109

IUPAC(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
SMILESCl.O=C(N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21)OCc1ncccc1Cl
InChIInChI=1S/C23H18ClF2N3O4.ClH/c24-16-5-2-9-27-20(16)12-33-23(31)29-19-8-10-32-21-14(19)3-1-4-15(21)22(30)28-13-6-7-17(25)18(26)11-13;/h1-7,9,11,19H,8,10,12H2,(H,28,30)(H,29,31);1H/t19-;/m0./s1
InChIKeyRMSIOATYQZWWAV-FYZYNONXSA-N
MW510.32 g/mol
LogP5.44
Rot. Bonds5

About (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride

(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride (PubChem CID 142306109) has the molecular formula C23H19Cl2F2N3O4 and a molecular weight of 510.32 g/mol. Its IUPAC name is (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
PubChem CID142306109
Molecular FormulaC23H19Cl2F2N3O4
Molecular Weight510.32 g/mol
Exact Mass509.07
IUPAC Name(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
SMILESCl.O=C(N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21)OCc1ncccc1Cl
InChIInChI=1S/C23H18ClF2N3O4.ClH/c24-16-5-2-9-27-20(16)12-33-23(31)29-19-8-10-32-21-14(19)3-1-4-15(21)22(30)28-13-6-7-17(25)18(26)11-13;/h1-7,9,11,19H,8,10,12H2,(H,28,30)(H,29,31);1H/t19-;/m0./s1
InChIKeyRMSIOATYQZWWAV-FYZYNONXSA-N
XLogP5.44
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.32
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride?
The IUPAC name of (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride (CID 142306109) is (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride.
What is the SMILES notation for (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride?
The canonical SMILES for (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride is Cl.O=C(N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21)OCc1ncccc1Cl.
What is the InChIKey of (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride?
The InChIKey is RMSIOATYQZWWAV-FYZYNONXSA-N. The full InChI is InChI=1S/C23H18ClF2N3O4.ClH/c24-16-5-2-9-27-20(16)12-33-23(31)29-19-8-10-32-21-14(19)3-1-4-15(21)22(30)28-13-6-7-17(25)18(26)11-13;/h1-7,9,11,19H,8,10,12H2,(H,28,30)(H,29,31);1H/t19-;/m0./s1.
What are the key properties of (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride?
(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride has a molecular weight of 510.32 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride is sourced from PubChem (CID 142306109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).