5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C22H28ClN3O4 — CID 150386326

IUPAC5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCO[C@H]1COCC[C@@H]1NCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H28ClN3O4/c1-28-17-12-29-8-5-16(17)24-11-14-9-13-10-15(23)19-18(20(13)30-14)22(26-21(27)25-19)6-3-2-4-7-22/h9-10,16-17,24H,2-8,11-12H2,1H3,(H2,25,26,27)/t16-,17-/m0/s1
InChIKeyHATRPEKNCHFKFZ-IRXDYDNUSA-N
MW433.94 g/mol
LogP4.27
Rot. Bonds4

About 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 150386326) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID150386326
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCO[C@H]1COCC[C@@H]1NCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H28ClN3O4/c1-28-17-12-29-8-5-16(17)24-11-14-9-13-10-15(23)19-18(20(13)30-14)22(26-21(27)25-19)6-3-2-4-7-22/h9-10,16-17,24H,2-8,11-12H2,1H3,(H2,25,26,27)/t16-,17-/m0/s1
InChIKeyHATRPEKNCHFKFZ-IRXDYDNUSA-N
XLogP4.27
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 150386326) is 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CO[C@H]1COCC[C@@H]1NCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is HATRPEKNCHFKFZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-28-17-12-29-8-5-16(17)24-11-14-9-13-10-15(23)19-18(20(13)30-14)22(26-21(27)25-19)6-3-2-4-7-22/h9-10,16-17,24H,2-8,11-12H2,1H3,(H2,25,26,27)/t16-,17-/m0/s1.
What are the key properties of 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 433.94 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[[(3R,4S)-3-methoxyoxan-4-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 150386326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).