2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide

C30H30ClFN4O3 — CID 59505602

IUPAC2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESO=C(N[C@@H]1CCOc2c(F)cc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)C4)cc21)c1ccccc1Cl
InChIInChI=1S/C30H30ClFN4O3/c31-24-4-2-1-3-22(24)28(37)34-26-7-16-39-27-23(26)17-20(18-25(27)32)29(38)35-13-8-30(9-14-35)10-15-36(19-30)21-5-11-33-12-6-21/h1-6,11-12,17-18,26H,7-10,13-16,19H2,(H,34,37)/t26-/m1/s1
InChIKeyNNGAELOPFMQITR-AREMUKBSSA-N
MW549.05 g/mol
LogP5.26
Rot. Bonds4

About 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide

2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide (PubChem CID 59505602) has the molecular formula C30H30ClFN4O3 and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
PubChem CID59505602
Molecular FormulaC30H30ClFN4O3
Molecular Weight549.05 g/mol
Exact Mass548.20
IUPAC Name2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
SMILESO=C(N[C@@H]1CCOc2c(F)cc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)C4)cc21)c1ccccc1Cl
InChIInChI=1S/C30H30ClFN4O3/c31-24-4-2-1-3-22(24)28(37)34-26-7-16-39-27-23(26)17-20(18-25(27)32)29(38)35-13-8-30(9-14-35)10-15-36(19-30)21-5-11-33-12-6-21/h1-6,11-12,17-18,26H,7-10,13-16,19H2,(H,34,37)/t26-/m1/s1
InChIKeyNNGAELOPFMQITR-AREMUKBSSA-N
XLogP5.26
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide?
The IUPAC name of 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide (CID 59505602) is 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide is O=C(N[C@@H]1CCOc2c(F)cc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)C4)cc21)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide?
The InChIKey is NNGAELOPFMQITR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H30ClFN4O3/c31-24-4-2-1-3-22(24)28(37)34-26-7-16-39-27-23(26)17-20(18-25(27)32)29(38)35-13-8-30(9-14-35)10-15-36(19-30)21-5-11-33-12-6-21/h1-6,11-12,17-18,26H,7-10,13-16,19H2,(H,34,37)/t26-/m1/s1.
What are the key properties of 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide?
2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide has a molecular weight of 549.05 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 59505602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).