9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C30H29ClFN5O5S — CID 170337763

IUPAC9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(Cl)c6c(c5)S(=O)(=O)C(F)CCO6)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C30H29ClFN5O5S/c1-17-15-37(16-18(2)42-17)28-5-3-4-23(36-28)24-7-6-19-13-33-21(12-25(19)35-24)14-34-30(38)20-10-22(31)29-26(11-20)43(39,40)27(32)8-9-41-29/h3-7,10-13,17-18,27H,8-9,14-16H2,1-2H3,(H,34,38)/t17-,18+,27?
InChIKeyRERJXUIJHJWVTE-BRMUKTHMSA-N
MW626.11 g/mol
LogP4.74
Rot. Bonds5

About 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170337763) has the molecular formula C30H29ClFN5O5S and a molecular weight of 626.11 g/mol. Its IUPAC name is 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170337763
Molecular FormulaC30H29ClFN5O5S
Molecular Weight626.11 g/mol
Exact Mass625.16
IUPAC Name9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(Cl)c6c(c5)S(=O)(=O)C(F)CCO6)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C30H29ClFN5O5S/c1-17-15-37(16-18(2)42-17)28-5-3-4-23(36-28)24-7-6-19-13-33-21(12-25(19)35-24)14-34-30(38)20-10-22(31)29-26(11-20)43(39,40)27(32)8-9-41-29/h3-7,10-13,17-18,27H,8-9,14-16H2,1-2H3,(H,34,38)/t17-,18+,27?
InChIKeyRERJXUIJHJWVTE-BRMUKTHMSA-N
XLogP4.74
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.11
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170337763) is 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is C[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(Cl)c6c(c5)S(=O)(=O)C(F)CCO6)cc4n3)n2)C[C@H](C)O1.
What is the InChIKey of 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is RERJXUIJHJWVTE-BRMUKTHMSA-N. The full InChI is InChI=1S/C30H29ClFN5O5S/c1-17-15-37(16-18(2)42-17)28-5-3-4-23(36-28)24-7-6-19-13-33-21(12-25(19)35-24)14-34-30(38)20-10-22(31)29-26(11-20)43(39,40)27(32)8-9-41-29/h3-7,10-13,17-18,27H,8-9,14-16H2,1-2H3,(H,34,38)/t17-,18+,27?.
What are the key properties of 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 626.11 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170337763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).